N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide

C28H23ClN4O5S — CID 155045109

About N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide (PubChem CID 155045109) has the molecular formula C28H23ClN4O5S and a molecular weight of 563.04 g/mol. Its IUPAC name is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide
• PubChem CID: 155045109
• Molecular Formula: C28H23ClN4O5S
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.11
• IUPAC Name: N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide
• SMILES: O=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4c(=O)[nH]sc4c3)C2)O1
• InChI: InChI=1S/C28H23ClN4O5S/c29-18-7-9-21-20(14-18)28(38-27(37)31-21)10-11-33(15-28)26(36)22(12-16-4-2-1-3-5-16)30-24(34)17-6-8-19-23(13-17)39-32-25(19)35/h1-9,13-14,22H,10-12,15H2,(H,30,34)(H,31,37)(H,32,35)/t22-,28?/m0/s1
• InChIKey: YTFWIFZUGFBPMV-XYXHBKGXSA-N
• XLogP: 4.27
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide?

The IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide (CID 155045109) is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide?

The canonical SMILES for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide is O=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4c(=O)[nH]sc4c3)C2)O1.

What is the InChIKey of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide?

The InChIKey is YTFWIFZUGFBPMV-XYXHBKGXSA-N. The full InChI is InChI=1S/C28H23ClN4O5S/c29-18-7-9-21-20(14-18)28(38-27(37)31-21)10-11-33(15-28)26(36)22(12-16-4-2-1-3-5-16)30-24(34)17-6-8-19-23(13-17)39-32-25(19)35/h1-9,13-14,22H,10-12,15H2,(H,30,34)(H,31,37)(H,32,35)/t22-,28?/m0/s1.

What are the key properties of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide?

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 563.04 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-3-oxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 155045109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).